MDAnalysis / MDAKits
The MDAnalysis Toolkits Registry
☆15Updated this week
Related projects: ⓘ
- Package for consistent reporting of relative free energy results☆37Updated 3 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆39Updated 2 years ago
- User Guide for MDAnalysis☆22Updated this week
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆20Updated 10 months ago
- Calculation of water/solvent partition coefficients with Gromacs.☆25Updated 7 months ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆13Updated this week
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆22Updated 11 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 5 months ago
- Advanced toolkit for binding free energy calculations☆30Updated this week
- grand unified free energy by OpenFE☆29Updated last week
- Comparison benchmarks between public force fields and Open Force Field Initiative force fields☆10Updated last year
- ☆31Updated 2 weeks ago
- Access to data for workshops and extended tests of MDAnalysis.☆14Updated 2 months ago
- Models trained on the SPICE dataset☆10Updated last year
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆17Updated last year
- Repository for Chemical Perception Sampling Tools☆19Updated last month
- Stable version of MCCE.☆9Updated 2 weeks ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆30Updated this week
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆49Updated 4 months ago
- Standalone charge assignment from Espaloma framework.☆38Updated 2 months ago
- ☆19Updated this week
- A collections of scripts for working molecular dynamics simulations☆36Updated 3 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆26Updated 4 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆32Updated last month
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆23Updated 4 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆28Updated last week
- ☆41Updated 2 years ago
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆12Updated last month
- ☆18Updated 2 years ago
- MDAnalysis tool to calculate membrane curvature.☆29Updated last month